Simulating & Analyzing Data

In the laboratory, scientists perform X-ray powder diffraction to identify the structure of a solid-state material. In Chemistry 465, the instructor and his students use PowderCell (on the SMART Board and the tablet PCs) to generate X-ray powder-diffraction patterns of specific solid-state structures.

Then, they change the structure by altering the lattice-parameters or exchanging one atom for another, and they observe how these changes alter the structure’s diffraction pattern.
The instructor has found that “by artificially investigating all of these influences on the X-ray pattern in real time,” students gain “an immediate appreciation [for] how the [structure’s] unit cell and the powder pattern are correlated.”

The in-class use of the software therefore helps students learn how to analyze a diffraction pattern and explain what it reveals about the material’s structure.